(3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one

C12H10F3NO2 — CID 102287564

IUPAC(3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one
SMILESO=C1C=C(C(F)(F)F)N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)10-6-11(17)18-7-9(16-10)8-4-2-1-3-5-8/h1-6,9,16H,7H2/t9-/m1/s1
InChIKeyJROQHAGHAHBCNM-SECBINFHSA-N
MW257.21 g/mol
LogP2.32
Rot. Bonds1

About (3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one

(3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one (PubChem CID 102287564) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is (3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one.

Molecular Properties

Compound Name(3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one
PubChem CID102287564
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name(3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one
SMILESO=C1C=C(C(F)(F)F)N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)10-6-11(17)18-7-9(16-10)8-4-2-1-3-5-8/h1-6,9,16H,7H2/t9-/m1/s1
InChIKeyJROQHAGHAHBCNM-SECBINFHSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Potassium (R)-[(3-ethoxy-1-methyl-3-oxoprop-1-enyl)amino]phenylacetate
CID 23674861
4-[(1-Phenylethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 2851262
ethyl (Z)-3-(benzylamino)-4,4,4-trifluoro-2-methylbut-2-enoate
CID 10755698
(2R)-3-methyl-2-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]-2H-furan-5-one
CID 56833980
ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate
CID 13273326
4-(Benzylamino)-3-ethylfuran-2(5H)-one
CID 307966
4-(benzylamino)furan-2(5H)-one
CID 13402453
N-Methylbut-2-enoate Ethyl Ester D-(-)Phenylglycine Potassium Salt
CID 57356998
ethyl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate
CID 12127785
propan-2-yl (Z)-4,4,4-trifluoro-3-(1-phenylethylamino)but-2-enoate
CID 23236577
ethyl (3R)-4,4,4-trifluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]butanoate
CID 24813514
(2S)-2-[(1S)-1-(benzylamino)-2,2,2-trifluoroethyl]-2H-furan-5-one
CID 101737191

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one?
The IUPAC name of (3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one (CID 102287564) is (3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one.
What is the SMILES notation for (3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one?
The canonical SMILES for (3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one is O=C1C=C(C(F)(F)F)N[C@@H](c2ccccc2)CO1.
What is the InChIKey of (3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one?
The InChIKey is JROQHAGHAHBCNM-SECBINFHSA-N. The full InChI is InChI=1S/C12H10F3NO2/c13-12(14,15)10-6-11(17)18-7-9(16-10)8-4-2-1-3-5-8/h1-6,9,16H,7H2/t9-/m1/s1.
What are the key properties of (3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one?
(3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one has a molecular weight of 257.21 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-5-(trifluoromethyl)-3,4-dihydro-2H-1,4-oxazepin-7-one is sourced from PubChem (CID 102287564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).